3-methyl-4-[1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]-1,2,5-oxadiazole

• ChemBase编号: 639574
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(C(=O)N2C(c3nonc3C)CCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCCC1c1nonc1C
• InChI: InChI=1S/C15H21N5O2/c1-4-7-20-11(3)12(9-16-20)15(21)19-8-5-6-13(19)14-10(2)17-22-18-14/h9,13H,4-8H2,1-3H3
• InChIKey: JUUSQHXGPDFESY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-[1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]-1,2,5-oxadiazole
• IUPAC传统名: 3-methyl-4-[1-(5-methyl-1-propylpyrazole-4-carbonyl)pyrrolidin-2-yl]-1,2,5-oxadiazole
• 别名: 3-methyl-4-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]pyrrolidin-2-yl}-1,2,5-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9218604
• LogD (pH = 7.4): 0.9219036
• Log P: 0.9219042
• 摩尔折射率: 94.5943 cm^3
• 极化性: 30.360575 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.79
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4